#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:41:49 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4346464
loop_
_publ_author_name
'Thuijs, Annaliese E.'
'King, Philippa'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 New structural types of Mn16 single-molecule magnets: W-shaped topology
 from reductive aggregation.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9127
_journal_page_last               9137
_journal_paper_doi               10.1021/acs.inorgchem.5b01553
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C96 H102 Mn16 N8 O72'
_chemical_formula_weight         3398.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-06-05 # Formatted by publCIF
;
_cell_angle_alpha                105.132(5)
_cell_angle_beta                 107.098(4)
_cell_angle_gamma                100.648(5)
_cell_formula_units_Z            1
_cell_length_a                   13.100(3)
_cell_length_b                   14.423(3)
_cell_length_c                   19.361(4)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3236.8(12)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_sigmaI/netI    0.2138
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26506
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.17
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.7642
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4664
_reflns_number_total             11859
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b01553_si_002.cif
_cod_data_source_block           at26
_cod_original_cell_volume        3236.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4346464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.06299(8) 0.55692(9) 0.96194(6) 0.0286(3) Uani 1 1 d . . .
Mn2 Mn -0.07342(8) 0.35476(8) 0.87865(6) 0.0285(3) Uani 1 1 d . . .
Mn3 Mn -0.08413(8) 0.16189(9) 0.79218(6) 0.0342(3) Uani 1 1 d . A .
Mn4 Mn 0.16641(8) 0.28749(9) 0.92620(6) 0.0328(3) Uani 1 1 d . . .
Mn5 Mn -0.19506(8) 0.47081(9) 0.80834(6) 0.0303(3) Uani 1 1 d . A .
Mn6 Mn -0.30384(8) 0.62422(9) 0.91061(6) 0.0351(3) Uani 1 1 d . . .
Mn7 Mn -0.32211(8) 0.21695(9) 0.73065(6) 0.0344(3) Uani 1 1 d . A .
Mn8 Mn -0.42752(8) 0.41715(9) 0.75261(6) 0.0315(3) Uani 1 1 d . . .
O1 O 0.0362(3) 0.4771(3) 0.9454(2) 0.0267(12) Uani 1 1 d . . .
O2 O -0.1713(3) 0.4338(3) 0.8973(2) 0.0272(12) Uani 1 1 d . . .
O3 O -0.0829(3) 0.5854(4) 0.8723(2) 0.0343(13) Uani 1 1 d . . .
O4 O -0.1720(3) 0.6199(3) 0.9826(2) 0.0296(12) Uani 1 1 d . . .
O5 O -0.1836(3) 0.2346(3) 0.8125(2) 0.0318(13) Uani 1 1 d . . .
O6 O 0.0567(3) 0.6733(4) 1.0276(2) 0.0318(13) Uani 1 1 d . . .
O7 O 0.0262(3) 0.2834(3) 0.8596(2) 0.0332(13) Uani 1 1 d . . .
O8 O -0.3071(3) 0.5266(3) 0.8243(2) 0.0274(12) Uani 1 1 d . A .
O9 O -0.3164(3) 0.3518(3) 0.7549(2) 0.0286(12) Uani 1 1 d . A .
O10 O -0.0884(3) 0.4014(4) 0.7927(2) 0.0318(13) Uani 1 1 d . . .
O11 O -0.0901(4) 0.1044(4) 0.8908(3) 0.0469(15) Uani 1 1 d . . .
O12 O 0.0887(4) 0.1557(4) 0.9559(3) 0.0489(15) Uani 1 1 d . . .
O13 O -0.0278(5) 0.1117(5) 1.0082(4) 0.077(2) Uani 1 1 d . . .
O14 O 0.0219(4) 0.0889(4) 0.7745(2) 0.0370(13) Uani 1 1 d . . .
O15 O 0.1912(4) 0.1977(4) 0.8430(2) 0.0391(14) Uani 1 1 d . . .
O16 O -0.0833(4) 0.1979(4) 0.6934(3) 0.0379(14) Uani 1 1 d . . .
O17 O -0.2497(4) 0.2240(4) 0.6497(2) 0.0400(14) Uani 1 1 d . . .
O18 O -0.1961(4) 0.0326(4) 0.7363(3) 0.0401(14) Uani 1 1 d . . .
O19 O -0.3554(4) 0.0722(4) 0.7006(3) 0.0485(15) Uani 1 1 d . . .
O20 O 0.2527(4) 0.4101(4) 0.9002(3) 0.0500(15) Uani 1 1 d . . .
H20A H 0.2831 0.4779 0.9447 0.075 Uiso 1 1 d R A .
O21 O -0.2042(4) 0.5082(4) 0.7201(2) 0.0366(13) Uani 1 1 d . . .
O22 O -0.3897(4) 0.4619(4) 0.6613(2) 0.0360(13) Uani 1 1 d . A .
O23 O -0.4431(4) 0.6420(4) 0.8502(3) 0.0558(17) Uani 1 1 d . A .
O24 O -0.5334(4) 0.4945(4) 0.7532(3) 0.0381(14) Uani 1 1 d . A .
O25 O -0.3010(3) 0.7177(4) 1.0019(2) 0.0415(14) Uani 1 1 d . . .
O26 O -0.4104(5) 0.5144(5) 0.9411(3) 0.066(2) Uani 1 1 d . A .
O27 O -0.4598(4) 0.3664(4) 0.8494(3) 0.0476(15) Uani 1 1 d . A .
O28 O -0.3808(6) 0.3822(7) 0.9685(4) 0.121(3) Uani 1 1 d . A .
O29 O -0.1950(8) 0.7329(8) 0.8780(6) 0.037(3) Uiso 0.55 1 d P A 1
O29' O -0.2252(10) 0.7536(10) 0.8901(7) 0.040(4) Uiso 0.45 1 d P A 2
O30 O -0.4143(4) 0.1921(4) 0.8076(3) 0.0498(15) Uani 1 1 d . . .
H30A H -0.3938 0.1380 0.8337 0.075 Uiso 1 1 d R A .
H30B H -0.4549 0.2395 0.8306 0.075 Uiso 1 1 d R . .
O31 O -0.4674(4) 0.1853(4) 0.6488(3) 0.0423(15) Uani 1 1 d . . .
O32 O -0.5515(3) 0.3025(4) 0.6836(3) 0.0382(14) Uani 1 1 d . A .
N1 N -0.0102(6) 0.1232(5) 0.9524(4) 0.0483(19) Uani 1 1 d . A .
N2 N -0.4161(6) 0.4224(8) 0.9211(5) 0.062(2) Uani 1 1 d . . .
C1 C 0.1246(6) 0.1177(6) 0.7883(4) 0.038(2) Uani 1 1 d . A .
C2 C 0.1726(6) 0.0564(6) 0.7397(4) 0.0328(19) Uani 1 1 d . . .
C3 C 0.1029(6) -0.0293(6) 0.6801(4) 0.039(2) Uani 1 1 d . A .
H3A H 0.0254 -0.0476 0.6710 0.046 Uiso 1 1 calc R . .
C4 C 0.1448(6) -0.0877(6) 0.6341(4) 0.047(2) Uani 1 1 d . . .
H4A H 0.0961 -0.1474 0.5944 0.056 Uiso 1 1 calc R A .
C5 C 0.2547(7) -0.0622(6) 0.6442(4) 0.053(2) Uani 1 1 d . A .
H5A H 0.2821 -0.1019 0.6104 0.063 Uiso 1 1 calc R . .
C6 C 0.3269(6) 0.0234(6) 0.7050(4) 0.047(2) Uani 1 1 d . . .
H6A H 0.4044 0.0409 0.7140 0.056 Uiso 1 1 calc R A .
C7 C 0.2853(6) 0.0821(6) 0.7516(4) 0.042(2) Uani 1 1 d . A .
H7A H 0.3342 0.1408 0.7923 0.051 Uiso 1 1 calc R . .
C11 C -0.1526(6) 0.2285(6) 0.6512(4) 0.037(2) Uani 1 1 d . A .
C12 C -0.1143(6) 0.2763(5) 0.5998(4) 0.0306(19) Uani 1 1 d . . .
C13 C -0.1804(7) 0.3196(6) 0.5559(4) 0.051(2) Uani 1 1 d . A .
H13A H -0.2523 0.3189 0.5575 0.061 Uiso 1 1 calc R . .
C14 C -0.1425(7) 0.3642(7) 0.5093(5) 0.052(2) Uani 1 1 d . . .
H14A H -0.1895 0.3919 0.4781 0.063 Uiso 1 1 calc R A .
C15 C -0.0388(7) 0.3687(6) 0.5078(5) 0.050(2) Uani 1 1 d . A .
H15A H -0.0129 0.4008 0.4766 0.060 Uiso 1 1 calc R . .
C16 C 0.0286(7) 0.3265(6) 0.5517(5) 0.050(2) Uani 1 1 d . . .
H16A H 0.1008 0.3283 0.5502 0.060 Uiso 1 1 calc R A .
C17 C -0.0087(7) 0.2825(6) 0.5970(4) 0.046(2) Uani 1 1 d . A .
H17A H 0.0391 0.2550 0.6279 0.055 Uiso 1 1 calc R . .
C21 C -0.3002(6) 0.0107(6) 0.7079(4) 0.039(2) Uani 1 1 d . A .
C22 C -0.3620(5) -0.0999(4) 0.6852(4) 0.046(2) Uiso 0.80 1 d PG A 1
C23 C -0.4724(6) -0.1332(5) 0.6355(4) 0.050(3) Uiso 0.80 1 d PG A 1
H23A H -0.5053 -0.0888 0.6140 0.060 Uiso 0.80 1 calc PR A 1
C24 C -0.5345(4) -0.2312(6) 0.6171(4) 0.062(3) Uiso 0.80 1 d PG A 1
H24A H -0.6100 -0.2539 0.5831 0.075 Uiso 0.80 1 calc PR A 1
C25 C -0.4863(6) -0.2961(4) 0.6485(5) 0.082(8) Uiso 0.80 1 d PG A 1
H25A H -0.5288 -0.3631 0.6360 0.099 Uiso 0.80 1 calc PR A 1
C26 C -0.3759(6) -0.2628(5) 0.6983(4) 0.074(4) Uiso 0.80 1 d PG A 1
H26A H -0.3430 -0.3071 0.7197 0.088 Uiso 0.80 1 calc PR A 1
C27 C -0.3138(4) -0.1647(6) 0.7166(4) 0.059(3) Uiso 0.80 1 d PG A 1
H27A H -0.2383 -0.1420 0.7506 0.070 Uiso 0.80 1 calc PR A 1
C22' C -0.368(2) -0.0874(16) 0.6851(15) 0.046(2) Uiso 0.20 1 d PG A 2
C23' C -0.469(2) -0.112(2) 0.6951(16) 0.072(15) Uiso 0.20 1 d PG A 2
H23B H -0.4972 -0.0607 0.7179 0.087 Uiso 0.20 1 calc PR A 2
C24' C -0.5295(19) -0.212(2) 0.6717(18) 0.083(16) Uiso 0.20 1 d PG A 2
H24B H -0.5986 -0.2288 0.6786 0.099 Uiso 0.20 1 calc PR A 2
C25' C -0.489(2) -0.2871(17) 0.6383(18) 0.05(2) Uiso 0.20 1 d PG A 2
H25B H -0.5298 -0.3554 0.6223 0.059 Uiso 0.20 1 calc PR A 2
C26' C -0.388(2) -0.2624(17) 0.6283(15) 0.052(12) Uiso 0.20 1 d PG A 2
H26B H -0.3596 -0.3138 0.6054 0.063 Uiso 0.20 1 calc PR A 2
C27' C -0.3273(17) -0.163(2) 0.6516(14) 0.031(9) Uiso 0.20 1 d PG A 2
H27B H -0.2582 -0.1456 0.6448 0.037 Uiso 0.20 1 calc PR A 2
C31 C -0.2944(6) 0.5005(6) 0.6650(4) 0.034(2) Uani 1 1 d . A .
C32 C -0.2791(6) 0.5457(7) 0.6082(4) 0.042(2) Uani 1 1 d . . .
C33 C -0.1866(8) 0.6230(8) 0.6281(5) 0.068(3) Uani 1 1 d . A .
H33A H -0.1294 0.6419 0.6769 0.082 Uiso 1 1 calc R . .
C34 C -0.1748(8) 0.6745(9) 0.5785(6) 0.093(4) Uani 1 1 d . . .
H34A H -0.1104 0.7282 0.5922 0.112 Uiso 1 1 calc R A .
C35 C -0.2612(9) 0.6446(10) 0.5075(7) 0.098(4) Uani 1 1 d . A .
H35A H -0.2569 0.6807 0.4734 0.118 Uiso 1 1 calc R . .
C36 C -0.3506(8) 0.5655(10) 0.4864(6) 0.085(4) Uani 1 1 d . . .
H36A H -0.4066 0.5438 0.4368 0.102 Uiso 1 1 calc R A .
C37 C -0.3598(7) 0.5169(7) 0.5371(5) 0.060(3) Uani 1 1 d . A .
H37A H -0.4234 0.4620 0.5227 0.072 Uiso 1 1 calc R . .
C41 C -0.5266(6) 0.5828(7) 0.7903(4) 0.040(2) Uani 1 1 d . . .
C42 C -0.6179(6) 0.6278(7) 0.7610(5) 0.029(2) Uiso 0.645(13) 1 d PG A 1
C43 C -0.7175(7) 0.5631(6) 0.7055(4) 0.018(3) Uiso 0.645(13) 1 d PG A 1
H43A H -0.7244 0.4938 0.6853 0.021 Uiso 0.645(13) 1 calc PR A 1
C44 C -0.8071(5) 0.5998(7) 0.6794(4) 0.033(3) Uiso 0.645(13) 1 d PG A 1
H44A H -0.8752 0.5556 0.6415 0.039 Uiso 0.645(13) 1 calc PR A 1
C45 C -0.7970(6) 0.7013(7) 0.7090(5) 0.049(4) Uiso 0.645(13) 1 d PG A 1
H45A H -0.8582 0.7264 0.6912 0.059 Uiso 0.645(13) 1 calc PR A 1
C46 C -0.6973(7) 0.7660(6) 0.7646(5) 0.058(5) Uiso 0.645(13) 1 d PG A 1
H46A H -0.6904 0.8353 0.7847 0.069 Uiso 0.645(13) 1 calc PR A 1
C47 C -0.6078(6) 0.7293(6) 0.7906(5) 0.046(4) Uiso 0.645(13) 1 d PG A 1
H47A H -0.5397 0.7735 0.8286 0.055 Uiso 0.645(13) 1 calc PR A 1
C42' C -0.6349(12) 0.6040(13) 0.7745(10) 0.029(2) Uiso 0.355(13) 1 d PG A 2
C43' C -0.7271(15) 0.5412(11) 0.7109(10) 0.073(12) Uiso 0.355(13) 1 d PG A 2
H43B H -0.7242 0.4782 0.6820 0.088 Uiso 0.355(13) 1 calc PR A 2
C44' C -0.8236(12) 0.5708(12) 0.6897(8) 0.039(7) Uiso 0.355(13) 1 d PG A 2
H44B H -0.8866 0.5279 0.6463 0.047 Uiso 0.355(13) 1 calc PR A 2
C45' C -0.8278(12) 0.6631(14) 0.732(1) 0.052(7) Uiso 0.355(13) 1 d PG A 2
H45B H -0.8938 0.6833 0.7175 0.062 Uiso 0.355(13) 1 calc PR A 2
C46' C -0.7357(15) 0.7259(12) 0.7956(10) 0.074(10) Uiso 0.355(13) 1 d PG A 2
H46B H -0.7386 0.7889 0.8245 0.089 Uiso 0.355(13) 1 calc PR A 2
C47' C -0.6392(12) 0.6963(13) 0.8168(9) 0.059(8) Uiso 0.355(13) 1 d PG A 2
H47B H -0.5762 0.7392 0.8602 0.071 Uiso 0.355(13) 1 calc PR A 2
C51 C -0.5487(6) 0.2188(6) 0.6420(4) 0.0325(19) Uani 1 1 d . A .
C52 C -0.6566(5) 0.1524(6) 0.5805(4) 0.0315(19) Uani 1 1 d . . .
C53 C -0.6538(6) 0.0765(6) 0.5213(4) 0.045(2) Uani 1 1 d . A .
H53A H -0.5842 0.0677 0.5200 0.054 Uiso 1 1 calc R . .
C54 C -0.7514(6) 0.0132(6) 0.4639(4) 0.052(2) Uani 1 1 d . . .
H54A H -0.7493 -0.0387 0.4229 0.063 Uiso 1 1 calc R A .
C55 C -0.8498(6) 0.0258(6) 0.4668(4) 0.047(2) Uani 1 1 d . A .
H55A H -0.9170 -0.0183 0.4276 0.056 Uiso 1 1 calc R . .
C56 C -0.8550(6) 0.1000(6) 0.5243(5) 0.045(2) Uani 1 1 d . . .
H56A H -0.9253 0.1077 0.5249 0.053 Uiso 1 1 calc R A .
C57 C -0.7582(6) 0.1644(6) 0.5821(4) 0.036(2) Uani 1 1 d . A .
H57A H -0.7615 0.2164 0.6225 0.044 Uiso 1 1 calc R . .
C61 C 0.0086(6) 0.4494(6) 0.7811(4) 0.046(2) Uani 1 1 d . A .
H61A H -0.0144 0.4721 0.7369 0.069 Uiso 1 1 calc R . .
H61B H 0.0515 0.4017 0.7715 0.069 Uiso 1 1 calc R . .
H61C H 0.0549 0.5070 0.8270 0.069 Uiso 1 1 calc R . .
C62 C 0.1527(7) 0.7043(7) 1.0060(5) 0.065(3) Uani 1 1 d . A .
H62A H 0.2036 0.7674 1.0449 0.098 Uiso 1 1 calc R . .
H62B H 0.1269 0.7139 0.9562 0.098 Uiso 1 1 calc R . .
H62C H 0.1918 0.6525 1.0027 0.098 Uiso 1 1 calc R . .
C63 C 0.2852(8) 0.4118(8) 0.8370(6) 0.089(4) Uani 1 1 d . A .
H63A H 0.2564 0.4599 0.8151 0.133 Uiso 1 1 calc R . .
H63B H 0.2552 0.3449 0.7979 0.133 Uiso 1 1 calc R . .
H63C H 0.3667 0.4317 0.8540 0.133 Uiso 1 1 calc R . .
C64 C -0.3942(8) 0.7342(9) 1.0188(6) 0.039(3) Uiso 0.70 1 d P B 1
H64A H -0.3698 0.7878 1.0683 0.059 Uiso 0.70 1 calc PR B 1
H64B H -0.4369 0.6726 1.0213 0.059 Uiso 0.70 1 calc PR B 1
H64C H -0.4410 0.7539 0.9786 0.059 Uiso 0.70 1 calc PR B 1
C64' C -0.357(2) 0.794(2) 1.0103(17) 0.060(9) Uiso 0.30 1 d P C 2
H64D H -0.3315 0.8348 1.0646 0.090 Uiso 0.30 1 calc PR C 2
H64E H -0.4377 0.7625 0.9914 0.090 Uiso 0.30 1 calc PR C 2
H64F H -0.3409 0.8365 0.9807 0.090 Uiso 0.30 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Mn1 O2 84.4(2) . .
O3 Mn1 O6 97.2(2) . .
O2 Mn1 O6 174.24(19) . .
O3 Mn1 O4 92.03(19) . .
O2 Mn1 O4 93.07(19) . .
O6 Mn1 O4 92.40(19) . .
O3 Mn1 O1 94.21(19) . .
O2 Mn1 O1 81.45(18) . .
O6 Mn1 O1 92.90(19) . .
O4 Mn1 O1 171.2(2) . .
O3 Mn1 O1 176.7(2) . 2_567
O2 Mn1 O1 95.25(19) . 2_567
O6 Mn1 O1 82.83(19) . 2_567
O4 Mn1 O1 91.25(18) . 2_567
O1 Mn1 O1 82.51(19) . 2_567
O3 Mn1 Mn5 41.40(14) . .
O2 Mn1 Mn5 43.08(13) . .
O6 Mn1 Mn5 138.60(15) . .
O4 Mn1 Mn5 91.03(13) . .
O1 Mn1 Mn5 89.60(12) . .
O1 Mn1 Mn5 138.33(14) 2_567 .
O3 Mn1 Mn2 138.92(15) . 2_567
O2 Mn1 Mn2 136.60(15) . 2_567
O6 Mn1 Mn2 41.71(14) . 2_567
O4 Mn1 Mn2 88.98(13) . 2_567
O1 Mn1 Mn2 90.34(12) . 2_567
O1 Mn1 Mn2 41.36(13) 2_567 2_567
Mn5 Mn1 Mn2 179.68(7) . 2_567
O3 Mn1 Mn2 88.25(15) . .
O2 Mn1 Mn2 40.84(13) . .
O6 Mn1 Mn2 133.53(14) . .
O4 Mn1 Mn2 133.66(14) . .
O1 Mn1 Mn2 40.63(13) . .
O1 Mn1 Mn2 89.34(14) 2_567 .
Mn5 Mn1 Mn2 60.31(4) . .
Mn2 Mn1 Mn2 119.49(4) 2_567 .
O3 Mn1 Mn1 135.50(15) . 2_567
O2 Mn1 Mn1 87.83(14) . 2_567
O6 Mn1 Mn1 87.17(15) . 2_567
O4 Mn1 Mn1 132.17(15) . 2_567
O1 Mn1 Mn1 41.29(13) . 2_567
O1 Mn1 Mn1 41.22(13) 2_567 2_567
Mn5 Mn1 Mn1 119.50(7) . 2_567
Mn2 Mn1 Mn1 60.29(4) 2_567 2_567
Mn2 Mn1 Mn1 59.20(4) . 2_567
O7 Mn2 O5 84.50(19) . .
O7 Mn2 O1 96.35(19) . .
O5 Mn2 O1 179.13(19) . .
O7 Mn2 O2 177.0(2) . .
O5 Mn2 O2 97.59(18) . .
O1 Mn2 O2 81.54(18) . .
O7 Mn2 O6 90.8(2) . 2_567
O5 Mn2 O6 96.9(2) . 2_567
O1 Mn2 O6 83.18(19) . 2_567
O2 Mn2 O6 91.08(19) . 2_567
O7 Mn2 O10 94.8(2) . .
O5 Mn2 O10 89.1(2) . .
O1 Mn2 O10 90.70(19) . .
O2 Mn2 O10 83.09(19) . .
O6 Mn2 O10 172.1(2) 2_567 .
O7 Mn2 Mn3 42.53(14) . .
O5 Mn2 Mn3 41.97(13) . .
O1 Mn2 Mn3 138.89(14) . .
O2 Mn2 Mn3 139.50(13) . .
O6 Mn2 Mn3 95.52(15) 2_567 .
O10 Mn2 Mn3 92.34(15) . .
O7 Mn2 Mn5 136.69(15) . .
O5 Mn2 Mn5 91.64(14) . .
O1 Mn2 Mn5 87.65(14) . .
O2 Mn2 Mn5 41.31(13) . .
O6 Mn2 Mn5 132.38(14) 2_567 .
O10 Mn2 Mn5 41.95(13) . .
Mn3 Mn2 Mn5 120.34(5) . .
O7 Mn2 Mn1 91.32(13) . 2_567
O5 Mn2 Mn1 138.12(15) . 2_567
O1 Mn2 Mn1 42.07(13) . 2_567
O2 Mn2 Mn1 88.57(12) . 2_567
O6 Mn2 Mn1 41.34(14) 2_567 2_567
O10 Mn2 Mn1 132.77(14) . 2_567
Mn3 Mn2 Mn1 121.61(5) . 2_567
Mn5 Mn2 Mn1 118.03(5) . 2_567
O7 Mn2 Mn1 137.51(14) . .
O5 Mn2 Mn1 137.88(14) . .
O1 Mn2 Mn1 41.26(13) . .
O2 Mn2 Mn1 40.30(13) . .
O6 Mn2 Mn1 87.11(15) 2_567 .
O10 Mn2 Mn1 85.02(15) . .
Mn3 Mn2 Mn1 177.37(5) . .
Mn5 Mn2 Mn1 57.52(4) . .
Mn1 Mn2 Mn1 60.51(4) 2_567 .
O5 Mn3 O7 83.49(19) . .
O5 Mn3 O14 178.17(19) . .
O7 Mn3 O14 95.0(2) . .
O5 Mn3 O18 96.11(19) . .
O7 Mn3 O18 171.8(2) . .
O14 Mn3 O18 85.2(2) . .
O5 Mn3 O16 95.25(19) . .
O7 Mn3 O16 92.9(2) . .
O14 Mn3 O16 85.9(2) . .
O18 Mn3 O16 95.2(2) . .
O5 Mn3 O11 88.6(2) . .
O7 Mn3 O11 92.62(19) . .
O14 Mn3 O11 90.4(2) . .
O18 Mn3 O11 79.2(2) . .
O16 Mn3 O11 173.55(19) . .
O5 Mn3 Mn2 42.03(13) . .
O7 Mn3 Mn2 41.46(14) . .
O14 Mn3 Mn2 136.50(15) . .
O18 Mn3 Mn2 137.61(14) . .
O16 Mn3 Mn2 95.22(14) . .
O11 Mn3 Mn2 91.11(14) . .
O4 Mn4 O7 99.31(18) 2_567 .
O4 Mn4 O25 79.58(19) 2_567 2_567
O7 Mn4 O25 174.0(2) . 2_567
O4 Mn4 O15 168.94(18) 2_567 .
O7 Mn4 O15 91.36(19) . .
O25 Mn4 O15 90.11(19) 2_567 .
O4 Mn4 O20 89.5(2) 2_567 .
O7 Mn4 O20 92.4(2) . .
O25 Mn4 O20 93.5(2) 2_567 .
O15 Mn4 O20 87.1(2) . .
O4 Mn4 O12 91.7(2) 2_567 .
O7 Mn4 O12 91.6(2) . .
O25 Mn4 O12 82.5(2) 2_567 .
O15 Mn4 O12 90.9(2) . .
O20 Mn4 O12 175.52(19) . .
O4 Mn4 Mn6 39.53(12) 2_567 2_567
O7 Mn4 Mn6 138.51(14) . 2_567
O25 Mn4 Mn6 40.05(14) 2_567 2_567
O15 Mn4 Mn6 130.06(14) . 2_567
O20 Mn4 Mn6 92.12(13) . 2_567
O12 Mn4 Mn6 86.09(13) . 2_567
O3 Mn5 O8 93.45(19) . .
O3 Mn5 O2 84.54(19) . .
O8 Mn5 O2 92.41(19) . .
O3 Mn5 O21 92.7(2) . .
O8 Mn5 O21 92.7(2) . .
O2 Mn5 O21 174.37(19) . .
O3 Mn5 O9 171.6(2) . .
O8 Mn5 O9 82.61(19) . .
O2 Mn5 O9 88.26(18) . .
O21 Mn5 O9 94.80(19) . .
O3 Mn5 O10 90.9(2) . .
O8 Mn5 O10 174.2(2) . .
O2 Mn5 O10 84.14(18) . .
O21 Mn5 O10 91.0(2) . .
O9 Mn5 O10 92.6(2) . .
O3 Mn5 Mn1 41.42(14) . .
O8 Mn5 Mn1 91.56(13) . .
O2 Mn5 Mn1 43.23(13) . .
O21 Mn5 Mn1 134.14(15) . .
O9 Mn5 Mn1 131.02(14) . .
O10 Mn5 Mn1 89.14(13) . .
O3 Mn5 Mn8 135.38(15) . .
O8 Mn5 Mn8 42.15(13) . .
O2 Mn5 Mn8 98.83(13) . .
O21 Mn5 Mn8 86.58(14) . .
O9 Mn5 Mn8 41.85(13) . .
O10 Mn5 Mn8 133.71(15) . .
Mn1 Mn5 Mn8 124.14(5) . .
O3 Mn5 Mn2 89.85(14) . .
O8 Mn5 Mn2 133.74(15) . .
O2 Mn5 Mn2 42.00(13) . .
O21 Mn5 Mn2 133.28(15) . .
O9 Mn5 Mn2 87.62(14) . .
O10 Mn5 Mn2 42.30(14) . .
Mn1 Mn5 Mn2 62.18(4) . .
Mn8 Mn5 Mn2 122.02(5) . .
O8 Mn6 O4 98.35(19) . .
O8 Mn6 O25 176.4(2) . .
O4 Mn6 O25 79.82(19) . .
O8 Mn6 O23 90.49(19) . .
O4 Mn6 O23 171.0(2) . .
O25 Mn6 O23 91.3(2) . .
O8 Mn6 O29' 97.9(4) . .
O4 Mn6 O29' 95.3(4) . .
O25 Mn6 O29' 85.4(4) . .
O23 Mn6 O29' 84.8(4) . .
O8 Mn6 O26 93.1(2) . .
O4 Mn6 O26 92.0(2) . .
O25 Mn6 O26 83.8(2) . .
O23 Mn6 O26 86.1(3) . .
O29' Mn6 O26 165.7(4) . .
O8 Mn6 O29 85.7(3) . .
O4 Mn6 O29 87.9(3) . .
O25 Mn6 O29 97.3(3) . .
O23 Mn6 O29 94.2(3) . .
O29' Mn6 O29 15.4(4) . .
O26 Mn6 O29 178.8(3) . .
O8 Mn6 Mn4 137.57(13) . 2_567
O4 Mn6 Mn4 39.29(14) . 2_567
O25 Mn6 Mn4 40.53(13) . 2_567
O23 Mn6 Mn4 131.80(16) . 2_567
O29' Mn6 Mn4 90.4(3) . 2_567
O26 Mn6 Mn4 87.51(15) . 2_567
O29 Mn6 Mn4 93.1(3) . 2_567
O9 Mn7 O19 170.2(2) . .
O9 Mn7 O5 96.34(19) . .
O19 Mn7 O5 91.7(2) . .
O9 Mn7 O31 88.9(2) . .
O19 Mn7 O31 82.9(2) . .
O5 Mn7 O31 174.0(2) . .
O9 Mn7 O17 91.8(2) . .
O19 Mn7 O17 93.1(2) . .
O5 Mn7 O17 95.13(18) . .
O31 Mn7 O17 87.63(19) . .
O9 Mn7 O30 93.1(2) . .
O19 Mn7 O30 81.3(2) . .
O5 Mn7 O30 89.00(18) . .
O31 Mn7 O30 87.76(19) . .
O17 Mn7 O30 173.16(19) . .
O9 Mn8 O8 82.99(19) . .
O9 Mn8 O32 96.7(2) . .
O8 Mn8 O32 177.0(2) . .
O9 Mn8 O24 175.5(2) . .
O8 Mn8 O24 92.9(2) . .
O32 Mn8 O24 87.6(2) . .
O9 Mn8 O22 86.44(18) . .
O8 Mn8 O22 88.22(19) . .
O32 Mn8 O22 94.8(2) . .
O24 Mn8 O22 91.8(2) . .
O9 Mn8 O27 90.59(19) . .
O8 Mn8 O27 91.18(19) . .
O32 Mn8 O27 85.8(2) . .
O24 Mn8 O27 91.1(2) . .
O22 Mn8 O27 177.02(18) . .
O9 Mn8 Mn5 42.88(14) . .
O8 Mn8 Mn5 41.51(13) . .
O32 Mn8 Mn5 138.73(15) . .
O24 Mn8 Mn5 132.71(16) . .
O22 Mn8 Mn5 78.00(12) . .
O27 Mn8 Mn5 99.63(12) . .
Mn2 O1 Mn1 98.11(18) . .
Mn2 O1 Mn1 96.6(2) . 2_567
Mn1 O1 Mn1 97.49(19) . 2_567
Mn5 O2 Mn1 93.7(2) . .
Mn5 O2 Mn2 96.69(19) . .
Mn1 O2 Mn2 98.86(18) . .
Mn5 O3 Mn1 97.2(2) . .
Mn4 O4 Mn6 101.2(2) 2_567 .
Mn4 O4 Mn1 130.3(2) 2_567 .
Mn6 O4 Mn1 127.7(2) . .
Mn3 O5 Mn2 96.00(18) . .
Mn3 O5 Mn7 119.8(2) . .
Mn2 O5 Mn7 128.4(3) . .
C62 O6 Mn1 120.7(5) . .
C62 O6 Mn2 121.9(4) . 2_567
Mn1 O6 Mn2 96.9(2) . 2_567
Mn2 O7 Mn4 129.7(2) . .
Mn2 O7 Mn3 96.00(19) . .
Mn4 O7 Mn3 123.2(2) . .
Mn5 O8 Mn6 129.6(2) . .
Mn5 O8 Mn8 96.3(2) . .
Mn6 O8 Mn8 128.5(2) . .
Mn7 O9 Mn8 131.9(2) . .
Mn7 O9 Mn5 131.9(2) . .
Mn8 O9 Mn5 95.3(2) . .
C61 O10 Mn5 120.8(4) . .
C61 O10 Mn2 120.5(4) . .
Mn5 O10 Mn2 95.75(19) . .
N1 O11 Mn3 126.2(5) . .
N1 O12 Mn4 130.2(5) . .
C1 O14 Mn3 131.9(5) . .
C1 O15 Mn4 130.5(5) . .
C11 O16 Mn3 129.5(5) . .
C11 O17 Mn7 132.1(5) . .
C21 O18 Mn3 131.0(5) . .
C21 O19 Mn7 135.8(5) . .
C63 O20 Mn4 131.5(6) . .
C63 O20 H20A 114.2 . .
Mn4 O20 H20A 113.9 . .
C31 O21 Mn5 127.0(5) . .
C31 O22 Mn8 124.4(4) . .
C41 O23 Mn6 132.7(5) . .
C41 O24 Mn8 133.9(5) . .
C64 O25 C64' 40.6(12) . .
C64 O25 Mn6 125.8(5) . .
C64' O25 Mn6 129.4(12) . .
C64 O25 Mn4 125.3(5) . 2_567
C64' O25 Mn4 128.0(12) . 2_567
Mn6 O25 Mn4 99.4(2) . 2_567
N2 O26 Mn6 122.5(6) . .
N2 O27 Mn8 123.2(5) . .
Mn7 O30 H30A 113.9 . .
Mn7 O30 H30B 125.7 . .
H30A O30 H30B 118.0 . .
C51 O31 Mn7 134.7(5) . .
C51 O32 Mn8 128.1(4) . .
O13 N1 O11 120.3(7) . .
O13 N1 O12 120.4(7) . .
O11 N1 O12 119.2(7) . .
O28 N2 O26 121.7(9) . .
O28 N2 O27 117.4(10) . .
O26 N2 O27 120.9(7) . .
O14 C1 O15 123.8(7) . .
O14 C1 C2 118.6(7) . .
O15 C1 C2 117.7(6) . .
C3 C2 C7 118.8(7) . .
C3 C2 C1 118.9(7) . .
C7 C2 C1 122.3(7) . .
C4 C3 C2 120.4(7) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 121.4(8) . .
C5 C4 H4A 119.3 . .
C3 C4 H4A 119.3 . .
C4 C5 C6 119.0(8) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
C7 C6 C5 119.7(7) . .
C7 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
C6 C7 C2 120.6(7) . .
C6 C7 H7A 119.7 . .
C2 C7 H7A 119.7 . .
O17 C11 O16 125.6(8) . .
O17 C11 C12 117.5(7) . .
O16 C11 C12 116.9(6) . .
C13 C12 C17 117.3(8) . .
C13 C12 C11 121.6(7) . .
C17 C12 C11 121.0(7) . .
C12 C13 C14 120.4(8) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C15 C14 C13 120.7(8) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
C14 C15 C16 119.7(8) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C17 C16 C15 119.5(8) . .
C17 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
C16 C17 C12 122.3(8) . .
C16 C17 H17A 118.9 . .
C12 C17 H17A 118.9 . .
O18 C21 O19 125.2(7) . .
O18 C21 C22' 122.2(13) . .
O19 C21 C22' 112.5(13) . .
O18 C21 C22 115.6(7) . .
O19 C21 C22 119.1(6) . .
C22' C21 C22 6.6(12) . .
C23 C22 C27 120.0 . .
C23 C22 C21 117.7(5) . .
C27 C22 C21 122.2(6) . .
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C26 C27 C22 120.0 . .
C26 C27 H27A 120.0 . .
C22 C27 H27A 120.0 . .
C23' C22' C27' 120.0 . .
C23' C22' C21 124.4(19) . .
C27' C22' C21 115.6(19) . .
C24' C23' C22' 120.0 . .
C24' C23' H23B 120.0 . .
C22' C23' H23B 120.0 . .
C23' C24' C25' 120.0 . .
C23' C24' H24B 120.0 . .
C25' C24' H24B 120.0 . .
C26' C25' C24' 120.0 . .
C26' C25' H25B 120.0 . .
C24' C25' H25B 120.0 . .
C25' C26' C27' 120.0 . .
C25' C26' H26B 120.0 . .
C27' C26' H26B 120.0 . .
C26' C27' C22' 120.0 . .
C26' C27' H27B 120.0 . .
C22' C27' H27B 120.0 . .
O22 C31 O21 123.6(7) . .
O22 C31 C32 120.1(6) . .
O21 C31 C32 116.2(7) . .
C33 C32 C37 119.3(8) . .
C33 C32 C31 119.5(7) . .
C37 C32 C31 121.0(8) . .
C32 C33 C34 121.1(9) . .
C32 C33 H33A 119.4 . .
C34 C33 H33A 119.4 . .
C33 C34 C35 117.5(11) . .
C33 C34 H34A 121.2 . .
C35 C34 H34A 121.2 . .
C36 C35 C34 121.4(10) . .
C36 C35 H35A 119.3 . .
C34 C35 H35A 119.3 . .
C35 C36 C37 119.3(10) . .
C35 C36 H36A 120.3 . .
C37 C36 H36A 120.3 . .
C36 C37 C32 121.2(9) . .
C36 C37 H37A 119.4 . .
C32 C37 H37A 119.4 . .
O24 C41 O23 125.4(7) . .
O24 C41 C42' 113.0(9) . .
O23 C41 C42' 119.3(10) . .
O24 C41 C42 119.0(6) . .
O23 C41 C42 115.5(8) . .
C42' C41 C42 20.8(8) . .
C43 C42 C47 120.0 . .
C43 C42 C41 117.5(6) . .
C47 C42 C41 122.4(6) . .
C44 C43 C42 120.0 . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 C42 120.0 . .
C46 C47 H47A 120.0 . .
C42 C47 H47A 120.0 . .
C43' C42' C47' 120.0 . .
C43' C42' C41 120.9(12) . .
C47' C42' C41 118.2(12) . .
C44' C43' C42' 120.0 . .
C44' C43' H43B 120.0 . .
C42' C43' H43B 120.0 . .
C43' C44' C45' 120.0 . .
C43' C44' H44B 120.0 . .
C45' C44' H44B 120.0 . .
C46' C45' C44' 120.0 . .
C46' C45' H45B 120.0 . .
C44' C45' H45B 120.0 . .
C45' C46' C47' 120.0 . .
C45' C46' H46B 120.0 . .
C47' C46' H46B 120.0 . .
C46' C47' C42' 120.0 . .
C46' C47' H47B 120.0 . .
C42' C47' H47B 120.0 . .
O31 C51 O32 126.9(6) . .
O31 C51 C52 116.6(7) . .
O32 C51 C52 116.5(7) . .
C53 C52 C57 119.3(6) . .
C53 C52 C51 118.7(6) . .
C57 C52 C51 122.0(7) . .
C52 C53 C54 120.5(7) . .
C52 C53 H53A 119.8 . .
C54 C53 H53A 119.8 . .
C55 C54 C53 119.3(8) . .
C55 C54 H54A 120.4 . .
C53 C54 H54A 120.4 . .
C54 C55 C56 121.5(7) . .
C54 C55 H55A 119.3 . .
C56 C55 H55A 119.3 . .
C55 C56 C57 120.1(7) . .
C55 C56 H56A 120.0 . .
C57 C56 H56A 120.0 . .
C52 C57 C56 119.4(7) . .
C52 C57 H57A 120.3 . .
C56 C57 H57A 120.3 . .
O10 C61 H61A 109.5 . .
O10 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O10 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O6 C62 H62A 109.5 . .
O6 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O6 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O20 C63 H63A 109.5 . .
O20 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
O20 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O25 C64 H64A 109.5 . .
O25 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O25 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O25 C64' H64D 109.5 . .
O25 C64' H64E 109.5 . .
H64D C64' H64E 109.5 . .
O25 C64' H64F 109.5 . .
H64D C64' H64F 109.5 . .
H64E C64' H64F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 1.842(5) .
Mn1 O2 1.896(4) .
Mn1 O6 1.906(5) .
Mn1 O4 1.910(5) .
Mn1 O1 1.929(4) .
Mn1 O1 1.932(4) 2_567
Mn1 Mn5 2.7626(15) .
Mn1 Mn2 2.8644(15) 2_567
Mn1 Mn2 2.8964(16) .
Mn1 Mn1 2.903(2) 2_567
Mn2 O7 1.865(5) .
Mn2 O5 1.886(4) .
Mn2 O1 1.905(4) .
Mn2 O2 1.917(4) .
Mn2 O6 1.920(5) 2_567
Mn2 O10 1.925(5) .
Mn2 Mn3 2.8011(16) .
Mn2 Mn5 2.8450(15) .
Mn2 Mn1 2.8644(15) 2_567
Mn3 O5 1.884(4) .
Mn3 O7 1.904(4) .
Mn3 O14 1.945(5) .
Mn3 O18 1.950(5) .
Mn3 O16 2.112(5) .
Mn3 O11 2.286(5) .
Mn4 O4 1.888(5) 2_567
Mn4 O7 1.889(4) .
Mn4 O25 1.926(4) 2_567
Mn4 O15 1.938(5) .
Mn4 O20 2.173(6) .
Mn4 O12 2.276(6) .
Mn4 Mn6 2.9244(15) 2_567
Mn5 O3 1.841(4) .
Mn5 O8 1.862(4) .
Mn5 O2 1.891(4) .
Mn5 O21 1.900(5) .
Mn5 O9 1.908(4) .
Mn5 O10 1.911(4) .
Mn5 Mn8 2.7925(15) .
Mn6 O8 1.867(4) .
Mn6 O4 1.897(4) .
Mn6 O25 1.908(5) .
Mn6 O23 1.959(5) .
Mn6 O29' 2.150(13) .
Mn6 O26 2.227(7) .
Mn6 O29 2.26(1) .
Mn6 Mn4 2.9245(15) 2_567
Mn7 O9 1.859(5) .
Mn7 O19 1.941(6) .
Mn7 O5 1.948(4) .
Mn7 O31 1.967(5) .
Mn7 O17 2.070(5) .
Mn7 O30 2.232(5) .
Mn8 O9 1.871(4) .
Mn8 O8 1.886(4) .
Mn8 O32 1.932(5) .
Mn8 O24 1.935(5) .
Mn8 O22 2.187(5) .
Mn8 O27 2.301(5) .
O1 Mn1 1.932(4) 2_567
O4 Mn4 1.888(5) 2_567
O6 C62 1.468(9) .
O6 Mn2 1.920(5) 2_567
O10 C61 1.438(8) .
O11 N1 1.259(7) .
O12 N1 1.270(8) .
O13 N1 1.214(8) .
O14 C1 1.256(8) .
O15 C1 1.289(8) .
O16 C11 1.259(8) .
O17 C11 1.253(8) .
O18 C21 1.253(8) .
O19 C21 1.253(8) .
O20 C63 1.413(9) .
O20 H20A 1.0353 .
O21 C31 1.301(7) .
O22 C31 1.242(8) .
O23 C41 1.289(8) .
O24 C41 1.260(9) .
O25 C64 1.399(10) .
O25 C64' 1.43(3) .
O25 Mn4 1.926(4) 2_567
O26 N2 1.263(9) .
O27 N2 1.298(9) .
O28 N2 1.233(9) .
O30 H30A 1.0670 .
O30 H30B 1.0317 .
O31 C51 1.235(8) .
O32 C51 1.278(8) .
C1 C2 1.478(10) .
C2 C3 1.383(9) .
C2 C7 1.387(9) .
C3 C4 1.368(9) .
C3 H3A 0.9500 .
C4 C5 1.36(1) .
C4 H4A 0.9500 .
C5 C6 1.401(10) .
C5 H5A 0.9500 .
C6 C7 1.374(10) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C11 C12 1.496(10) .
C12 C13 1.382(9) .
C12 C17 1.388(10) .
C13 C14 1.385(11) .
C13 H13A 0.9500 .
C14 C15 1.356(10) .
C14 H14A 0.9500 .
C15 C16 1.378(10) .
C15 H15A 0.9500 .
C16 C17 1.358(11) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C21 C22' 1.40(2) .
C21 C22 1.530(9) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 H25A 0.9500 .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C22' C23' 1.3900 .
C22' C27' 1.3900 .
C23' C24' 1.3900 .
C23' H23B 0.9500 .
C24' C25' 1.3900 .
C24' H24B 0.9500 .
C25' C26' 1.3900 .
C25' H25B 0.9500 .
C26' C27' 1.3900 .
C26' H26B 0.9500 .
C27' H27B 0.9500 .
C31 C32 1.461(10) .
C32 C33 1.364(11) .
C32 C37 1.367(10) .
C33 C34 1.384(12) .
C33 H33A 0.9500 .
C34 C35 1.396(13) .
C34 H34A 0.9500 .
C35 C36 1.350(14) .
C35 H35A 0.9500 .
C36 C37 1.367(11) .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C41 C42' 1.469(13) .
C41 C42 1.502(9) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C42' C43' 1.3900 .
C42' C47' 1.3900 .
C43' C44' 1.3900 .
C43' H43B 0.9500 .
C44' C45' 1.3900 .
C44' H44B 0.9500 .
C45' C46' 1.3900 .
C45' H45B 0.9500 .
C46' C47' 1.3900 .
C46' H46B 0.9500 .
C47' H47B 0.9500 .
C51 C52 1.499(9) .
C52 C53 1.377(9) .
C52 C57 1.381(9) .
C53 C54 1.381(9) .
C53 H53A 0.9500 .
C54 C55 1.35(1) .
C54 H54A 0.9500 .
C55 C56 1.356(10) .
C55 H55A 0.9500 .
C56 C57 1.383(9) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C64' H64D 0.9800 .
C64' H64E 0.9800 .
C64' H64F 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.000 0.000 383 129 ' '
